On Thu, Jan 26, 2012 at 8:19 PM, W2AGZ <w2agz at w2agz.com> wrote: > To Matdyn Users: > > > > I?m trying to trace back some matdyn.x messages I?ve not seen before.? They > start with: > > > > Message from routine matdyn: > > ???? Z* not found in file SNx.fc, TO-LO splitting at q=0 will be absent! > > ?? ??A direction for q was not specified:TO-LO splitting will be absent > > > > This I do understand, both the origin and the physics, and the messages > originate from a > > call to routine infomsg. > > > > However, this is followed by a long list of (several hundred) lines of > format: > > ???? Max |d(i,j)-d*(j,i)| =? 0.014209 > > ???? Max |d(i,j)-d*(j,i)|/|d(i,j)|:? 39.5291% > > ???? Max |d(i,j)-d*(j,i)| =? 0.014209 > > ???? Max |d(i,j)-d*(j,i)|/|d(i,j)|:? 37.8906% > > ???? Max |d(i,j)-d*(j,i)| =? 0.014209 > > ???? Max |d(i,j)-d*(j,i)|/|d(i,j)|:? 34.1814% > > > > I am unable to trace this output to source code within matdyn.f90, nor to > various modules linked > > by the USE command.? In fact, the infomsg subroutine is contained within > module error_handler, which > > doesn?t seem to be linked (at least directly) to matdyn. > > > > I suspect the above are error messages related (possibly) to > representation/symmetry inconsistencies, but > > can anyone tell me their origin in the PWSCF code first?
[akohlmey at fermi espresso]$ find ./ -name \*.f90 -print | xargs grep -n 'Max |d' ./espresso/PHonon/PH/rigid.f90:272: if ( diff > 1.d-6 ) write (6,'(5x,"Max |d(i,j)-d*(j,i)| = ",f9.6,/,5x, & ./espresso/PHonon/PH/rigid.f90:273: & "Max |d(i,j)-d*(j,i)|/|d(i,j)|: ",f8.4,"%")') diff, difrel*100 is this what you are looking for? axel. > > > > Thanks, -Paul > > > > Paul Grant, W2AGZ Technologies, JPL/CalTech Staff Associate > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com ?http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
